1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

C32H38N6O3S — CID 177375729

About 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 177375729) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• PubChem CID: 177375729
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)CC3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C32H38N6O3S/c1-22-14-15-25-26(11-5-13-29(25)38-42(39,40)21-23-8-3-2-4-9-23)30(22)41-31-27(12-7-18-34-31)28-16-19-35-32(37-28)36-24-10-6-17-33-20-24/h5,7,11-16,18-19,23-24,33,38H,2-4,6,8-10,17,20-21H2,1H3,(H,35,36,37)/t24-/m0/s1
• InChIKey: YUSFPCHJUOJPJT-DEOSSOPVSA-N
• XLogP: 6.28
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The IUPAC name of 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (CID 177375729) is 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

What is the SMILES notation for 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The canonical SMILES for 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is Cc1ccc2c(NS(=O)(=O)CC3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The InChIKey is YUSFPCHJUOJPJT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38N6O3S/c1-22-14-15-25-26(11-5-13-29(25)38-42(39,40)21-23-8-3-2-4-9-23)30(22)41-31-27(12-7-18-34-31)28-16-19-35-32(37-28)36-24-10-6-17-33-20-24/h5,7,11-16,18-19,23-24,33,38H,2-4,6,8-10,17,20-21H2,1H3,(H,35,36,37)/t24-/m0/s1.

What are the key properties of 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 586.76 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 177375729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).